CAS 33375-06-3 (R)-(+)-1-Phenylethyl isocyanate (HCID 7018262)

기본 정보

CAS: 33375-06-3
표준 SMILES: C[C@@H](N=C=O)c1ccccc1
InChIKey: JJSCUXAFAJEQGB-MRVPVSSYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

이름 및 식별자

우선 이름: (R)-(+)-1-Phenylethyl isocyanate
IUPAC: [(1R)-1-isocyanatoethyl]benzene
영어명: (R)-(+)-1-Phenylethyl isocyanate
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

(R)-(+)-1-Phenylethyl isocyanateBenzene, [(1R)-1-isocyanatoethyl]-Benzene, ((1R)-1-isocyanatoethyl)-RefChem:406964(+)-alpha-Methylbenzyl isocyanate33375-06-3[(1R)-1-Isocyanatoethyl]Benzene(R)-(+)-alpha-Methylbenzyl isocyanater-(+)-a-methylbenzyl isocyanate(r)-(+)-1-phenylethylisocyanate(R)-(+)-a-methylbenzyl isocyanate(R)-(+)-|A-Methylbenzyl isocyanate

이름 더 보기

Ciprofol Impurity 3(R)-(+)-α-MethylbenzylR-(+)-Phenethyl Isocyanate(R) METHYL BENZYLISOCYANATE(R)-1-PHENYLETHYLISOCYANATEBenzene, (1-isocyanatoethyl)-(1R)-1-phenylethyl isocyanateR-(+)-A-PHENYLETHYL ISOCYANATE

(r)-phenylethylisocyanateMFCD00063015(r)-(1-isocyanatoethyl)benzene(+)-.alpha.-Phenethyl isocyanateBenzene, (1-isocyanatoethyl)-, (R)-Isocyanic Acid (R)-(+)-1-Phenylethyl EsterD87824(R)-(+)-alpha-Methylbenzyl isocyanate, for chiral derivatization, >=99.0%

데이터베이스 식별자

CAS: 33375-06-3
PubChem CID: 7018262
DTXSID: DTXSID601366794
EC Number: 251-485-2
Nikkaji: J63.267H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

물리화학적 성질

끓는 점: 55 · 55-56 °C2.5 mm Hg(lit.)
밀도: 1.045 g/mL · 1.045 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.513(lit.)
인화점: 150 °F · 150 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
색상: 무색~담황색 투명
수용성: 분해
BRN: 3196930 · 3196930
안정성: 수분에 매우 민감함
InChI: 1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChIKey: JJSCUXAFAJEQGB-UHFFFAOYSA-N
SMILES: C[C@@H](N=C=O)c1ccccc1

화학적 성질

Colorless to light yellow liqui

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (85.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (10.2%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H334 (95.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information(R)-(+)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (98%)；Acute Tox. 2 (85.7%)；Acute Tox. 3 (10.2%)；Resp. Sens. 1 (95.9%)；STOT SE 3 (95.9%)

규제 정보

Regulatory Information(R)-(+)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

화학 및 산업

응용 분야

용도(R)-1-phenylethyl isocyanate is used in the derivatisation of alcohols, thiocarbamates and hydroxy fatty acids. (R)-1-phenylethyl isocyanate moderately inhibited both BP-DNA adducts.

일반 설명(R)-(+)-a-Methylbenzyl isocyanate [(R)-(+)-MBIC] is a derivatizing agent.